LAMMPS (23 Jun 2022)
# water box with AMOEBA or HIPPO

units           real
boundary        p p p

atom_style      amoeba
bond_style      class2
angle_style     amoeba
dihedral_style  none

# per-atom properties required by AMOEBA or HIPPO

fix             amtype all property/atom i_amtype ghost yes
fix             extra all property/atom i_amgroup d_redID d_pval ghost yes
fix             extra2 all property/atom i_polaxe d2_xyzaxis 3

# read data file

read_data       data.water_box.hippo fix amtype NULL "Tinker Types"
Reading data file ...
  orthogonal box = (0 0 0) to (18.643 18.643 18.643)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  648 atoms
  scanning bonds ...
  2 = max bonds/atom
  scanning angles ...
  1 = max angles/atom
  reading bonds ...
  432 bonds
  reading angles ...
  216 angles
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.013 seconds

# force field

pair_style      hippo
pair_coeff      * * hippo_water.prm hippo_water_box.key
Reading potential file hippo_water.prm with DATE: 2022-07-05
Reading potential file hippo_water_box.key with DATE: 2022-07-05

special_bonds   lj/coul 0.5 0.5 0.5 one/five yes
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0.5      0.5      0.5     
  special bond factors coul:  0.5      0.5      0.5     
     2 = max # of 1-2 neighbors
     1 = max # of 1-3 neighbors
     1 = max # of 1-4 neighbors
     2 = max # of 1-5 neighbors
     2 = max # of special neighbors
  special bonds CPU = 0.001 seconds

# thermo output

compute         virial all pressure NULL virial

thermo_style    custom step temp epair ebond eangle edihed eimp                 emol etotal press c_virial[*]

#dump            1 all custom 10 dump.water_box id type x y z fx fy fz
#dump_modify     1 sort id

# dynamics

fix             1 all nve

thermo          10
run             100
HIPPO force field settings
  repulsion: cut 7 taper 6 rscale 0 0 1 1
  qxfer: cut 7 taper 6 mscale 0 0 0.4 1
  dispersion: cut 7 aewald 0.45 bsorder 4 FFT 16 16 16 dspscale 0 0 0.4 1
  multipole: cut 7 aewald 0.4 bsorder 5 FFT 24 24 24 mscale 0 0 0.4 1
  polar: cut 7 aewald 0.5 bsorder 5 FFT 24 24 24
         pscale 0 0 1 1 piscale 0 0 0.5 1 wscale 0.2 1 1 1 d/u scale 0 1
  precondition: cut 4.5
Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9
  ghost atom cutoff = 9
  binsize = 4.5, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair hippo, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  HIPPO group count: 216
Per MPI rank memory allocation (min/avg/max) = 55.94 | 55.94 | 55.94 Mbytes
   Step          Temp          E_pair         E_bond        E_angle        E_dihed        E_impro         E_mol          TotEng         Press       c_virial[1]    c_virial[2]    c_virial[3]    c_virial[4]    c_virial[5]    c_virial[6]  
         0   0             -2188.594       166.82637      77.478353      0              0              244.30473     -1944.2893     -10859.589     -9285.4645     -11598.049     -11695.254     -282.7072       3164.4148      2495.2578    
        10   100.94691     -2350.192       116.13156      88.56605       0              0              204.69761     -1950.8098     -11480.919     -13574.139     -12190.797     -12798.212     -263.77028      280.62864      1974.1486    
        20   153.91622     -2358.3058      36.396961      66.22466       0              0              102.62162     -1958.8438     -7778.4529     -8492.3868     -11999.431     -9125.9998     -917.99962      589.09064      1788.2094    
        30   145.5951      -2343.9956      39.651541      65.833248      0              0              105.48479     -1957.7184     -288.79965     -2574.4466     -3820.4824     -414.28285     -347.51491     -1147.3995     -126.71025    
        40   126.87801     -2340.2623      102.93951      43.896946      0              0              146.83646     -1948.7309      6766.15        5908.7048      1280.0961      7930.8191     -1085.6811     -1596.6859     -714.82888    
        50   134.52078     -2358.9232      107.49288      44.253826      0              0              151.74671     -1947.7419      8762.4348      6023.4661      5377.0189      9396.0316     -1629.1364     -1663.1666     -2381.51      
        60   173.10181     -2374.3854      51.097314      33.03646       0              0              84.133774     -1956.4102      4614.2907      1719.1989      505.79149      4552.3167     -1661.1714     -587.92108     -1380.6732    
        70   184.86849     -2391.6106      39.916931      35.978152      0              0              75.895083     -1959.1811     -2146.9339     -4993.4021     -4095.6729     -4897.5768     -833.09046      1542.411      -1539.5266    
        80   164.75795     -2406.3017      101.94229      33.067832      0              0              135.01013     -1953.542      -8779.3265     -10545.409     -10418.702     -12098.858     -1319.194       1750.3511     -275.1272     
        90   151.17491     -2434.6876      152.21826      41.301673      0              0              193.51993     -1949.6141     -13330.691     -15436.505     -13791.461     -16934.674      149.25497      2289.1026      976.14333    
       100   166.99163     -2452.5298      143.57768      35.341459      0              0              178.91914     -1951.5533     -14918.51      -16077.49      -17353.738     -18140.466      19.009088      1487.0469      1084.0231    
Loop time of 3.60321 on 4 procs for 100 steps with 648 atoms

Performance: 2.398 ns/day, 10.009 hours/ns, 27.753 timesteps/s
100.0% CPU use with 4 MPI tasks x no OpenMP threads

HIPPO timing breakdown:
  Init    time: 0.0162772      0.45%
  Repulse time: 0.329178       9.19%
  Disp    time: 0.244602       6.83%
  Mpole   time: 0.640969      17.89%
  Induce  time: 1.44984       40.47%
  Polar   time: 0.821061      22.92%
  Qxfer   time: 0.0804381      2.25%
  Total   time: 3.58237     

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.5752     | 3.5827     | 3.59       |   0.4 | 99.43
Bond    | 0.00065212 | 0.00072305 | 0.00075673 |   0.0 |  0.02
Neigh   | 0.0015663  | 0.0015681  | 0.00157    |   0.0 |  0.04
Comm    | 0.0097453  | 0.017024   | 0.024558   |   5.5 |  0.47
Output  | 0.00030331 | 0.0003444  | 0.00045896 |   0.0 |  0.01
Modify  | 0.00018335 | 0.00020346 | 0.00021611 |   0.0 |  0.01
Other   |            | 0.0006822  |            |       |  0.02

Nlocal:            162 ave         166 max         160 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost:        2563.25 ave        2589 max        2535 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs:        24622.5 ave       25210 max       24056 min
Histogram: 1 0 1 0 0 0 0 1 0 1

Total # of neighbors = 98490
Ave neighs/atom = 151.99074
Ave special neighs/atom = 2
Neighbor list builds = 2
Dangerous builds = 0
Total wall time: 0:00:03
